(5S)-5-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-(cyclopropylmethyl)-4-hydroxy-7-[[3-(3-methoxypropyl)-1-methylindol-5-yl]methyl]-8-methyl-2-propan-2-ylnonanamide

C36H60N4O4 — CID 67595757

About (5S)-5-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-(cyclopropylmethyl)-4-hydroxy-7-[[3-(3-methoxypropyl)-1-methylindol-5-yl]methyl]-8-methyl-2-propan-2-ylnonanamide

(5S)-5-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-(cyclopropylmethyl)-4-hydroxy-7-[[3-(3-methoxypropyl)-1-methylindol-5-yl]methyl]-8-methyl-2-propan-2-ylnonanamide (PubChem CID 67595757) has the molecular formula C36H60N4O4 and a molecular weight of 612.90 g/mol. Its IUPAC name is (5S)-5-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-(cyclopropylmethyl)-4-hydroxy-7-[[3-(3-methoxypropyl)-1-methylindol-5-yl]methyl]-8-methyl-2-propan-2-ylnonanamide.

Molecular Properties

• Compound Name: (5S)-5-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-(cyclopropylmethyl)-4-hydroxy-7-[[3-(3-methoxypropyl)-1-methylindol-5-yl]methyl]-8-methyl-2-propan-2-ylnonanamide
• PubChem CID: 67595757
• Molecular Formula: C36H60N4O4
• Molecular Weight: 612.90 g/mol
• Exact Mass: 612.46
• IUPAC Name: (5S)-5-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-(cyclopropylmethyl)-4-hydroxy-7-[[3-(3-methoxypropyl)-1-methylindol-5-yl]methyl]-8-methyl-2-propan-2-ylnonanamide
• SMILES: COCCCc1cn(C)c2ccc(CC(C[C@H](NC(=O)[C@@H](N)C(C)C)C(O)CC(C(=O)NCC3CC3)C(C)C)C(C)C)cc12
• InChI: InChI=1S/C36H60N4O4/c1-22(2)28(16-26-13-14-32-30(17-26)27(21-40(32)7)10-9-15-44-8)18-31(39-36(43)34(37)24(5)6)33(41)19-29(23(3)4)35(42)38-20-25-11-12-25/h13-14,17,21-25,28-29,31,33-34,41H,9-12,15-16,18-20,37H2,1-8H3,(H,38,42)(H,39,43)/t28?,29?,31-,33?,34-/m0/s1
• InChIKey: ZNANMSYHJCUEEA-IIVCYYHISA-N
• XLogP: 4.98
• TPSA: 118.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.90
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-(cyclopropylmethyl)-4-hydroxy-7-[[3-(3-methoxypropyl)-1-methylindol-5-yl]methyl]-8-methyl-2-propan-2-ylnonanamide?

The IUPAC name of (5S)-5-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-(cyclopropylmethyl)-4-hydroxy-7-[[3-(3-methoxypropyl)-1-methylindol-5-yl]methyl]-8-methyl-2-propan-2-ylnonanamide (CID 67595757) is (5S)-5-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-(cyclopropylmethyl)-4-hydroxy-7-[[3-(3-methoxypropyl)-1-methylindol-5-yl]methyl]-8-methyl-2-propan-2-ylnonanamide.

What is the SMILES notation for (5S)-5-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-(cyclopropylmethyl)-4-hydroxy-7-[[3-(3-methoxypropyl)-1-methylindol-5-yl]methyl]-8-methyl-2-propan-2-ylnonanamide?

The canonical SMILES for (5S)-5-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-(cyclopropylmethyl)-4-hydroxy-7-[[3-(3-methoxypropyl)-1-methylindol-5-yl]methyl]-8-methyl-2-propan-2-ylnonanamide is COCCCc1cn(C)c2ccc(CC(C[C@H](NC(=O)[C@@H](N)C(C)C)C(O)CC(C(=O)NCC3CC3)C(C)C)C(C)C)cc12.

What is the InChIKey of (5S)-5-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-(cyclopropylmethyl)-4-hydroxy-7-[[3-(3-methoxypropyl)-1-methylindol-5-yl]methyl]-8-methyl-2-propan-2-ylnonanamide?

The InChIKey is ZNANMSYHJCUEEA-IIVCYYHISA-N. The full InChI is InChI=1S/C36H60N4O4/c1-22(2)28(16-26-13-14-32-30(17-26)27(21-40(32)7)10-9-15-44-8)18-31(39-36(43)34(37)24(5)6)33(41)19-29(23(3)4)35(42)38-20-25-11-12-25/h13-14,17,21-25,28-29,31,33-34,41H,9-12,15-16,18-20,37H2,1-8H3,(H,38,42)(H,39,43)/t28?,29?,31-,33?,34-/m0/s1.

What are the key properties of (5S)-5-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-(cyclopropylmethyl)-4-hydroxy-7-[[3-(3-methoxypropyl)-1-methylindol-5-yl]methyl]-8-methyl-2-propan-2-ylnonanamide?

(5S)-5-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-(cyclopropylmethyl)-4-hydroxy-7-[[3-(3-methoxypropyl)-1-methylindol-5-yl]methyl]-8-methyl-2-propan-2-ylnonanamide has a molecular weight of 612.90 g/mol, XLogP of 4.98, 19 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-(cyclopropylmethyl)-4-hydroxy-7-[[3-(3-methoxypropyl)-1-methylindol-5-yl]methyl]-8-methyl-2-propan-2-ylnonanamide is sourced from PubChem (CID 67595757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).